1-[2-(benzenesulfonyl)ethyl]piperazine dihydrochloride

• ChemBase ID: 76182
• Molecular Formular: C12H20Cl2N2O2S
• Molecular Mass: 327.2704
• Monoisotopic Mass: 326.06225425
• SMILES: S(=O)(=O)(c1ccccc1)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2O2S.2ClH/c15-17(16,12-4-2-1-3-5-12)11-10-14-8-6-13-7-9-14;;/h1-5,13H,6-11H2;2*1H
• InChIKey: FLSARRQFZSPDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzenesulfonyl)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[2-(benzenesulfonyl)ethyl]piperazine dihydrochloride
• Synonyms: 1-[2-(Benzenesulphonyl)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD02684113
• PubChem SID: 162041090
• PubChem CID: 17749887

CALCULATED PROPERTIES

• Log P: 0.44845974
• Molar Refractivity: 68.3395 cm^3
• Polarizability: 27.836136 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.208195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6080222
• LogD (pH = 7.4): -1.1658145